[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea

C12H17N3O2S2 — CID 2835385

IUPAC[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea
SMILESCC(CCS(=O)(=O)c1ccc(C)cc1)=NNC(N)=S
InChIInChI=1S/C12H17N3O2S2/c1-9-3-5-11(6-4-9)19(16,17)8-7-10(2)14-15-12(13)18/h3-6H,7-8H2,1-2H3,(H3,13,15,18)
InChIKeyHPZNRUOEDZAOFV-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.37
Rot. Bonds5

About [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea

[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea (PubChem CID 2835385) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea
PubChem CID2835385
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea
SMILESCC(CCS(=O)(=O)c1ccc(C)cc1)=NNC(N)=S
InChIInChI=1S/C12H17N3O2S2/c1-9-3-5-11(6-4-9)19(16,17)8-7-10(2)14-15-12(13)18/h3-6H,7-8H2,1-2H3,(H3,13,15,18)
InChIKeyHPZNRUOEDZAOFV-UHFFFAOYSA-N
XLogP1.37
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea
CID 2835384
(4-methylphenyl)sulfonylmethylthiourea
CID 15864848
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea
CID 2297779
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea?
The IUPAC name of [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea (CID 2835385) is [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea.
What is the SMILES notation for [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea?
The canonical SMILES for [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea is CC(CCS(=O)(=O)c1ccc(C)cc1)=NNC(N)=S.
What is the InChIKey of [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea?
The InChIKey is HPZNRUOEDZAOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-9-3-5-11(6-4-9)19(16,17)8-7-10(2)14-15-12(13)18/h3-6H,7-8H2,1-2H3,(H3,13,15,18).
What are the key properties of [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea?
[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea has a molecular weight of 299.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea is sourced from PubChem (CID 2835385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).